165491
  -OEChem-06042102393D

 71 75  0     1  0  0  0  0  0999 V2000
    3.3505   -2.6483    0.0595 P   0  0  1  0  0  0  0  0  0  0  0  0
    4.0821   -0.1486    1.4283 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8230   -1.5243   -0.0642 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5933    1.6374    0.5121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8002   -3.8110    0.3345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3090   -2.9913   -2.2061 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5459    4.5212    0.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8305    4.7566    1.5868 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7741   -2.4965    0.3922 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5521    0.1434    1.8658 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0903   -1.7455    1.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7127   -4.1609    0.5049 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9169    0.0080    2.8050 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302   -2.3111   -1.3534 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5973    0.6664    0.2783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3341   -1.4795    3.3876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5709   -1.8580    3.5278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5962   -0.3215   -1.9578 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7552    1.8033    1.1056 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.9525    1.3851   -3.3473 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271   -0.4489   -2.0668 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7376    1.2512   -3.5623 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489    2.8093   -4.7332 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6727   -3.6977   -0.5339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0133   -2.7736   -1.6863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5719   -2.9263    0.1873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8888   -1.4086   -1.0264 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3625    3.6903    1.4371 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1186    3.5443    1.7232 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7667    2.2635    1.0798 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5294    2.5236    0.6775 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8217   -3.2637   -0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2077    1.4509    2.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3641    0.0733   -2.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5174    0.4958   -2.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6287    0.7077    1.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9486    2.2729    0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6067    1.1325   -3.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7573    0.0154    2.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1114    1.6211    1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5020    1.7276   -3.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0100    0.4806    1.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220    0.2079   -2.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6313   -1.1735    3.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3931   -4.7058   -0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2821   -2.8973   -2.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099   -3.0654    1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8068   -1.1302   -0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9242    4.1325    2.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2753    3.1557    2.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5348    2.2424    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7396    2.9792   -0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9270   -3.0384   -1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0353   -4.3263   -0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0586    1.9228    2.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001    1.3479    3.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5315   -4.3638    1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666   -2.3222   -2.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    4.5564    0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4373    5.3962    2.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5799    0.3966   -2.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6244    0.4167    2.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9616    3.1657    0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0817    1.9937    0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9185   -0.0329    2.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8276   -0.1367   -2.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5935   -4.5252    0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6444   -0.5180    3.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701    3.2254   -5.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5720    3.1674   -4.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608   -2.2852    3.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 14  2  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  2  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 24  1  0  0  0  0
  5 57  1  0  0  0  0
  6 25  1  0  0  0  0
  6 58  1  0  0  0  0
  7 28  1  0  0  0  0
  7 59  1  0  0  0  0
  8 29  1  0  0  0  0
  8 60  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 12 67  1  0  0  0  0
 13 68  1  0  0  0  0
 16 44  1  0  0  0  0
 16 71  1  0  0  0  0
 17 44  2  0  0  0  0
 18 27  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 31  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  2  0  0  0  0
 20 35  2  0  0  0  0
 20 38  1  0  0  0  0
 21 34  2  0  0  0  0
 21 43  1  0  0  0  0
 22 41  1  0  0  0  0
 22 43  2  0  0  0  0
 23 41  1  0  0  0  0
 23 69  1  0  0  0  0
 23 70  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  1  0  0  0  0
 25 46  1  0  0  0  0
 26 32  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 49  1  0  0  0  0
 29 31  1  0  0  0  0
 29 50  1  0  0  0  0
 30 33  1  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
 33 55  1  0  0  0  0
 33 56  1  0  0  0  0
 34 38  1  0  0  0  0
 35 61  1  0  0  0  0
 36 39  2  0  0  0  0
 36 62  1  0  0  0  0
 37 40  1  0  0  0  0
 37 63  1  0  0  0  0
 38 41  2  0  0  0  0
 39 42  1  0  0  0  0
 39 44  1  0  0  0  0
 40 42  2  0  0  0  0
 40 64  1  0  0  0  0
 42 65  1  0  0  0  0
 43 66  1  0  0  0  0
M  CHG  1  19   1
M  END
> <PUBCHEM_COMPOUND_CID>
165491

> <PUBCHEM_CONFORMER_RMSD>
1.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
91
148
14
72
89
86
35
68
149
159
12
110
4
64
3
96
180
59
130
13
81
98
153
32
51
85
62
17
34
176
37
94
168
112
53
175
50
2
174
132
38
107
5
105
186
109
46
99
42
117
124
92
22
125
182
146
156
123
26
157
56
21
165
135
154
138
36
24
118
134
144
66
127
43
97
71
143
16
10
140
151
158
58
108
57
162
23
111
119
52
116
29
163
87
128
54
104
183
31
11
141
67
150
120
160
69
28
172
75
101
185
8
115
169
129
27
161
77
39
139
152
166
122
80
30
114
74
47
84
136
60
137
25
179
170
9
184
6
142
173
171
113
178
155
83
48
90
164
45
95
181
76
126
133
79
131
103
167
7
33
70
147
65
102
61
44
49
15
100
106
88
78
55
40
73
177
82
145
20
93
121
63
41
19
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
59
1 1.51
10 -0.55
11 -0.54
12 -0.77
13 -0.77
14 -0.7
15 -0.7
16 -0.65
17 -0.57
18 0.05
19 -0.21
2 1.51
20 -0.57
21 -0.57
22 -0.62
23 -0.9
24 0.28
25 0.28
26 0.28
27 0.54
28 0.28
29 0.28
3 -0.56
30 0.28
31 0.77
32 0.28
33 0.28
34 0.11
35 0.04
36 0.21
37 0.21
38 0.23
39 0.09
4 -0.56
40 -0.15
41 0.41
42 -0.15
43 0.47
44 0.63
5 -0.68
57 0.4
58 0.4
59 0.4
6 -0.68
60 0.4
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
67 0.5
68 0.5
69 0.4
7 -0.68
70 0.4
71 0.5
8 -0.68
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
27
1 12 acceptor
1 13 acceptor
1 14 acceptor
1 15 acceptor
1 16 acceptor
1 17 acceptor
1 23 cation
1 23 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
3 16 17 44 anion
3 18 20 35 cation
3 18 21 34 cation
3 21 22 43 cation
5 18 20 34 35 38 rings
5 3 24 25 26 27 rings
5 4 28 29 30 31 rings
6 19 36 37 39 40 42 rings
6 21 22 34 38 41 43 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0002867300000001

> <PUBCHEM_MMFF94_ENERGY>
73.2325

> <PUBCHEM_FEATURE_SELFOVERLAP>
137.753

> <PUBCHEM_SHAPE_FINGERPRINT>
12156800 1 17985010286016799006
12655364 131 17030838728963527276
12788726 201 15552440856868273360
131258 38 17902819657269229835
19319366 153 17398442874307545822
20764821 26 18341891943893780880
22121540 332 17102545265048798709
23419403 2 17539684708309416653
3493558 16 17986931107561970999
35225 105 18337969942699013229
469060 322 18199445801399410242

> <PUBCHEM_SHAPE_MULTIPOLES>
795.27
6.57
5.62
4.78
4.28
0.54
-4.55
-2.38
5.04
0.13
1.22
-1.1
1.47
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
1688.897

> <PUBCHEM_SHAPE_VOLUME>
447.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
